GENERAL INFO
| Title: | /SP ag_mcz2_sp_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323368 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C36H28AgCl8N4O2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( TPSSh == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 2469.09707248 | |
| COSMO surface volume: | 5439.52167176 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -467.285423 | eV |
| Kinetic Energy | 532.652025 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.544508 | eV |
| XC Energy | -519.581471 | eV |
| Solvation | -2.099795 | eV |
| Dispersion Energy | -4.448971 | eV |
| Total Bonding Energy | -536.308144 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000995936 |
| Orthogonalized Fragments: | 0.00150650323345 |
| SCF: | 0.00448576096708 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.91086770 | 6.19837836 | 8.99315514 | 10.922304 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 481.63373882 | 203.63783071 | 273.37774566 | -258.42739953 | 83.64397238 | -223.20633929 |
Timing
| Factor | |
|---|---|
| Cpu | 484.72438200 |
| System | 6.96035000 |
| Elapsed | 492.89913201 |
Input file
Report data
This HTML file
